ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate

C18H19ClN4O4 — CID 93329570

IUPACethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN4O4/c1-4-21-16(24)14-15(20-10-22(14)11(3)17(25)27-5-2)23(18(21)26)13-8-6-7-12(19)9-13/h6-11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyQNKCZKQBHXDUBB-LLVKDONJSA-N
MW390.83 g/mol
LogP2.15
Rot. Bonds5

About ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate

ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate (PubChem CID 93329570) has the molecular formula C18H19ClN4O4 and a molecular weight of 390.83 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
PubChem CID93329570
Molecular FormulaC18H19ClN4O4
Molecular Weight390.83 g/mol
Exact Mass390.11
IUPAC Nameethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
SMILESCCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN4O4/c1-4-21-16(24)14-15(20-10-22(14)11(3)17(25)27-5-2)23(18(21)26)13-8-6-7-12(19)9-13/h6-11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyQNKCZKQBHXDUBB-LLVKDONJSA-N
XLogP2.15
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030
ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 97499622
ethyl (2S)-2-[1-ethyl-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 93329623
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061359
ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329663
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516
ethyl 2-[1-cyclopropyl-3-(3-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061347
ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
CID 46047604
ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 92990419
ethyl 2-[3-(3-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]propanoate
CID 5310280
ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 46061187

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate?
The IUPAC name of ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate (CID 93329570) is ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate?
The canonical SMILES for ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate is CCOC(=O)[C@@H](C)n1cnc2c1c(=O)n(CC)c(=O)n2-c1cccc(Cl)c1.
What is the InChIKey of ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate?
The InChIKey is QNKCZKQBHXDUBB-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClN4O4/c1-4-21-16(24)14-15(20-10-22(14)11(3)17(25)27-5-2)23(18(21)26)13-8-6-7-12(19)9-13/h6-11H,4-5H2,1-3H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate?
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate has a molecular weight of 390.83 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate is sourced from PubChem (CID 93329570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).